4-propyl-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 746296
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c1(n(c(=O)[nH]n1)CCC)Cn1nccc1
• Canonical SMILES: CCCn1c(=O)[nH]nc1Cn1cccn1
• InChI: InChI=1S/C9H13N5O/c1-2-5-14-8(11-12-9(14)15)7-13-6-3-4-10-13/h3-4,6H,2,5,7H2,1H3,(H,12,15)
• InChIKey: XRQDZIILOOTPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-propyl-5-(pyrazol-1-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-propyl-5-(1H-pyrazol-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64544517
• LogD (pH = 7.4): 0.6438417
• Log P: 0.6455829
• Molar Refractivity: 65.7372 cm^3
• Polarizability: 20.579262 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -1.33
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4